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	hartrees
Energy at 0K	-1312.279325
Energy at 298.15K	-1312.287079
HF Energy	-1312.279325
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3227	0.51
2	A₁	3119	3119	37.79
3	A₁	1495	1495	24.47
4	A₁	948	948	21.25
5	A₁	636	636	7.00
6	A₁	401	401	0.10
7	A₁	284	284	3.00
8	A₂	1255	1255	0.00
9	A₂	1157	1157	0.00
10	A₂	724	724	0.00
11	E	3228	3228	0.21
11	E	3228	3228	0.21
12	E	3125	3125	3.43
12	E	3125	3125	3.46
13	E	1476	1476	9.30
13	E	1476	1476	9.27
14	E	1301	1301	12.67
14	E	1301	1301	12.68
15	E	1233	1233	21.61
15	E	1233	1233	21.58
16	E	833	833	0.00
16	E	833	833	0.00
17	E	723	723	41.22
17	E	723	723	41.12
18	E	644	644	1.13
18	E	644	644	1.13
19	E	280	280	1.45
19	E	280	280	1.44
20	E	174	174	0.00
20	E	174	174	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.627	0.425
C2	1.409	-0.814	0.425
C3	-1.409	-0.814	0.425
S4	1.584	0.915	-0.264
S5	0.000	-1.829	-0.264
S6	-1.584	0.915	-0.264
H7	0.000	1.519	1.512
H8	1.315	-0.759	1.512
H9	-1.315	-0.759	1.512
H10	0.000	2.686	0.170
H11	2.326	-1.343	0.170
H12	-2.326	-1.343	0.170

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.8183	2.8183	1.8687	3.5242	1.8687	1.0924	2.9337	2.9337	1.0888	3.7810	3.7810
C2	2.8183		2.8183	1.8687	1.8687	3.5242	2.9337	1.0924	2.9337	3.7810	1.0888	3.7810
C3	2.8183	2.8183		3.5242	1.8687	1.8687	2.9337	2.9337	1.0924	3.7810	3.7810	1.0888
S4	1.8687	1.8687	3.5242		3.1680	3.1680	2.4554	2.4554	3.7897	2.4156	2.4156	4.5357
S5	3.5242	1.8687	1.8687	3.1680		3.1680	3.7897	2.4554	2.4554	4.5357	2.4156	2.4156
S6	1.8687	3.5242	1.8687	3.1680	3.1680		2.4554	3.7897	2.4554	2.4156	4.5357	2.4156
H7	1.0924	2.9337	2.9337	2.4554	3.7897	2.4554		2.6304	2.6304	1.7781	3.9241	3.9241
H8	2.9337	1.0924	2.9337	2.4554	2.4554	3.7897	2.6304		2.6304	3.9241	1.7781	3.9241
H9	2.9337	2.9337	1.0924	3.7897	2.4554	2.4554	2.6304	2.6304		3.9241	3.9241	1.7781
H10	1.0888	3.7810	3.7810	2.4156	4.5357	2.4156	1.7781	3.9241	3.9241		4.6519	4.6519
H11	3.7810	1.0888	3.7810	2.4156	2.4156	4.5357	3.9241	1.7781	3.9241	4.6519		4.6519
H12	3.7810	3.7810	1.0888	4.5357	2.4156	2.4156	3.9241	3.9241	1.7781	4.6519	4.6519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.894	C1	S6	C3	97.894
C2	S5	C3	97.894	S4	C1	S6	115.916
S4	C1	H7	109.216	S4	C1	H10	106.535
S4	C2	S5	115.916	S4	C2	H8	109.216
S4	C2	H11	106.535	S5	C2	H8	109.216
S5	C2	H11	106.535	S5	C3	S6	115.916
S5	C3	H9	109.216	S5	C3	H12	106.535
S6	C1	H7	109.216	S6	C1	H10	106.535
S6	C3	H9	109.216	S6	C3	H12	106.535
H7	C1	H10	109.217	H8	C2	H11	109.217
H9	C3	H12	109.217

All results from a given calculation for C₃H₆S₃ (1,3,5-Trithiane)

using model chemistry: wB97X-D/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.760
2	C	-0.760
3	C	-0.760
4	S	0.290
5	S	0.290
6	S	0.290
7	H	0.220
8	H	0.220
9	H	0.220
10	H	0.249
11	H	0.249
12	H	0.249

	x	y	z
x	12.981	0.000	0.000
y	0.000	12.978	-0.002
z	0.000	-0.002	7.987

<r²>	287.268
(<r²>)^1/2	16.949

All results from a given calculation for C3H6S3 (1,3,5-Trithiane)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for C₃H₆S₃ (1,3,5-Trithiane)